ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate

C17H19F6NO3 — CID 627996

IUPACethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N(C)C(C)Cc1ccccc1
InChIInChI=1S/C17H19F6NO3/c1-4-27-14(26)16(20,21)17(22,23)15(18,19)13(25)24(3)11(2)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyXDUZNZLETOUKCQ-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.55
Rot. Bonds8

About ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate

ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate (PubChem CID 627996) has the molecular formula C17H19F6NO3 and a molecular weight of 399.33 g/mol. Its IUPAC name is ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate
PubChem CID627996
Molecular FormulaC17H19F6NO3
Molecular Weight399.33 g/mol
Exact Mass399.13
IUPAC Nameethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate
SMILESCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N(C)C(C)Cc1ccccc1
InChIInChI=1S/C17H19F6NO3/c1-4-27-14(26)16(20,21)17(22,23)15(18,19)13(25)24(3)11(2)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyXDUZNZLETOUKCQ-UHFFFAOYSA-N
XLogP3.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate?
The IUPAC name of ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate (CID 627996) is ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate.
What is the SMILES notation for ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate?
The canonical SMILES for ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate is CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)N(C)C(C)Cc1ccccc1.
What is the InChIKey of ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate?
The InChIKey is XDUZNZLETOUKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6NO3/c1-4-27-14(26)16(20,21)17(22,23)15(18,19)13(25)24(3)11(2)10-12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3.
What are the key properties of ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate?
ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate has a molecular weight of 399.33 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,3,3,4,4-hexafluoro-5-[methyl(1-phenylpropan-2-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 627996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).